2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide

C30H41FN6O4S — CID 91609393

About 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide

2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide (PubChem CID 91609393) has the molecular formula C30H41FN6O4S and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide
• PubChem CID: 91609393
• Molecular Formula: C30H41FN6O4S
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide
• SMILES: CC(S)NCC1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NC(=O)CN(C)C)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C30H41FN6O4S/c1-21(42)32-18-25-19-37(30(40)41-25)24-11-12-27(26(31)17-24)35-13-15-36(16-14-35)29(39)6-4-5-22-7-9-23(10-8-22)33-28(38)20-34(2)3/h7-12,17,21,25,32,42H,4-6,13-16,18-20H2,1-3H3,(H,33,38)
• InChIKey: OZHFKDXLDPXRCD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 97.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide (CID 91609393) is 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide is CC(S)NCC1CN(c2ccc(N3CCN(C(=O)CCCc4ccc(NC(=O)CN(C)C)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide?

The InChIKey is OZHFKDXLDPXRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6O4S/c1-21(42)32-18-25-19-37(30(40)41-25)24-11-12-27(26(31)17-24)35-13-15-36(16-14-35)29(39)6-4-5-22-7-9-23(10-8-22)33-28(38)20-34(2)3/h7-12,17,21,25,32,42H,4-6,13-16,18-20H2,1-3H3,(H,33,38).

What are the key properties of 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide?

2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide has a molecular weight of 600.76 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[4-[4-[4-[2-fluoro-4-[2-oxo-5-[(1-sulfanylethylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutyl]phenyl]acetamide is sourced from PubChem (CID 91609393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).